Mrv1652305221920472D          

 15 13  0  0  0  0            999 V2000
    0.4714    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -1.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.9824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021801

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)CC(O)=O.[H]\C(=C(\C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C4H6O3/c2*1-3(5)2-4(6)7/h2H2,1H3,(H,6,7);2,5H,1H3,(H,6,7)/b;3-2+

> <INCHI_KEY>
UNNIHLXYGZEWRE-ZPYUXNTASA-N

> <FORMULA>
C8H12O6

> <MOLECULAR_WEIGHT>
204.1773

> <EXACT_MASS>
204.063388116

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
9.113348872371509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-hydroxybut-2-enoic acid; 3-oxobutanoic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
0.01487419833333331

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.328780749012576

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.344093014149284

> <JCHEM_PKA_STRONGEST_BASIC>
-6.08546578491648

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
25.0882

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-hydroxybut-2-enoic acid; acetoacetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021801

> <GENERIC_NAME>
3-Oxobutanoic acid, 9CI

$$$$